RIF

RIFAMYCIN CGP 4832

Created:2000-08-21
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count132
Chiral Atom Count11
Bond Count137
Aromatic Bond Count0
2D diagram of RIF
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Chemical Component Summary

NameRIFAMYCIN CGP 4832
Systematic Name (OpenEye OEToolkits)n/a
FormulaC49 H65 N3 O15
Molecular Weight936.051
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OCC(=O)OC5C(C)C(OC)C=COC2(OC=1C(=C(O)C3C(O)=C(C(=C(O)C3C=1C2=O)N4CCOCC4)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C5C)C)C)C)CC6=CN(C=CC6)C
SMILESCACTVS3.341CO[CH]1C=CO[C]2(C)OC3=C([CH]4[CH](C(=C3C)O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(=O)COC(=O)CC5=CN(C)C=CC5)[CH]1C)C)C(=C4O)N6CCOCC6)O)C2=O
SMILESOpenEye OEToolkits1.5.0CC1C=CC=C(C(=O)NC2=C(C3C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)C)C(=C2N6CCOCC6)O)O)C
Canonical SMILESCACTVS3.341 CO[C@H]1\C=C\O[C@@]2(C)OC3=C([C@H]4[C@H](C(=C3C)O)C(=C(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)COC(=O)CC5=CN(C)C=CC5)[C@@H]1C)C)C(=C4O)N6CCOCC6)O)C2=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H]1\C=C\C=C(/C(=O)NC2=C(C3C(C4=C(C(=C3O)C)O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)C)C(=C2N6CCOCC6)O)O)\C
InChIInChI1.03 InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,32-,35?,36+,40-,41+,45+,49-/m0/s1
InChIKeyInChI1.03 CHVBGOATCBIEAJ-XFPQHQHISA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04220 
NameCGP 4832
Groups experimental
SynonymsCGP 4832
Categories
  • Heterocyclic Compounds, Fused-Ring
  • Lactams, Macrocyclic
CAS number113303-81-4

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Ferrichrome-iron receptorMARSKTAQPKHSLRKIAVVVATAVSGMSVYAQAAVEPKEDTITVTAAPAP...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682